We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported finite-difference approach and find close agreement, thus validating the new formulation. The new approach is dramatically less computationally expensive than the numerical-derivative method with an overall computational scaling of O(N6). In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory.
@article{arxiv.2501.06632,
title = {Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order M{\o}ller-Plesset Perturbation Theory},
author = {Brendan M. Shumberger and Kirk C. Pearce and T. Daniel Crawford},
journal= {arXiv preprint arXiv:2501.06632},
year = {2025}
}